Basic information
- CAS
402-54-0- Standard SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1- InChIKey
XKYLCLMYQDFGKO-UHFFFAOYSA-N- Molecular formula
- C7H4F3NO2
- Average molar mass
- 191.11 g/mol
- Monoisotopic mass
- 191.01941286
Names & identifiers
- Preferred name
- P-Nitrobenzotrifluoride
- IUPAC
- 1-nitro-4-(trifluoromethyl)benzene
- English name
- 4-Nitrobenzotrifluoride
- Molecular formula
- C7H4F3NO2
- Molecular weight
- 191.11
Names & synonyms
1-Nitro-4-(trifluoromethyl)benzenep-Nitrobenzotrifluoride4-(TRIFLUOROMETHYL)NITROBENZENEp-Nitro(trifluoromethyl)benzene4-(TRIFLUOROMETHYL)-1-NITROBENZENEALPHA,ALPHA,ALPHA-TRIFLUORO-P-NITROTOLUENERefChem:858142P-(TRIFLUOROMETHYL)NITROBENZENETOLUENE, ALPHA,ALPHA,ALPHA-TRIFLUORO-P-NITRO-NITROBENZOTRIFLUORIDE4-Nitrobenzotrifluoride402-54-0
Show more names
4-NitrobenzotrifLTIMTEC-BB SBB008524nitrobenzotrifluoridesp-nitrotrifluorotoluene4-Nitrotrifluorotoluene4-Nitrobenzotrifluoride>4-Nitrobenzotrifluoride,98%
Benzene, 1-nitro-4-(trifluoromethyl)-4-Nitro-alpha,alpha,alpha-trifluorotoluene4-NITRO-A,A,A-TRIFLUOROTOLUENEMFCD00007358NSC 159121P-TRIFLUOROMETHYLNITROBENZENE4-nitro-1-(trifluoromethyl)benzeneNSC-159121
Database identifiers
- CAS
402-54-0- PubChem CID
- 9821
- DTXSID
DTXSID0075281- UNII
- N47TT2JQ3Y
- EC Number
- 206-948-3
- Nikkaji
- J29.530B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 191
Experimental & physicochemical properties
Physical DescriptionP-nitrobenzotrifluoride appears as a thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.
Physicochemical properties
- Melting point
- 38 · 38-40 °C (lit.)
- Boiling point
- 81 · 81-83 °C/10 mmHg (lit.)
- Density
- 1.391 · 1.3910 (estimate)
- Flash point
- 191 °F · 191 °F
- solubility
- soluble in Methanol
- form
- Crystalline Powder, Crystals or Crystalline Mass
- color
- White to yellow
- Exposure limits
- 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
- Stability
- Stable. Incompatible with strong bases, strong oxidizing agents, strong reducing agents.
- InChI
- 1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (97.8%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:；Combustible material: may burn but does not ignite readily. Containers may explode when heated. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024)
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:；Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Chemistry & industry
Applications
General DescriptionA thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
5 records
Compound notes
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